(2S)-N-[(E,1S)-1-cyclohexyl-4-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxobut-2-enyl]-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide

C43H64N6O6 — CID 155515905

About (2S)-N-[(E,1S)-1-cyclohexyl-4-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxobut-2-enyl]-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide

(2S)-N-[(E,1S)-1-cyclohexyl-4-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxobut-2-enyl]-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide (PubChem CID 155515905) has the molecular formula C43H64N6O6 and a molecular weight of 761.02 g/mol. Its IUPAC name is (2S)-N-[(E,1S)-1-cyclohexyl-4-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxobut-2-enyl]-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(E,1S)-1-cyclohexyl-4-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxobut-2-enyl]-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
• PubChem CID: 155515905
• Molecular Formula: C43H64N6O6
• Molecular Weight: 761.02 g/mol
• Exact Mass: 760.49
• IUPAC Name: (2S)-N-[(E,1S)-1-cyclohexyl-4-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxobut-2-enyl]-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
• SMILES: COC1=CC(=O)N(C(=O)/C=C/[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C2CCCCC2)[C@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C43H64N6O6/c1-26(2)21-34(46-42(53)35(22-27(3)4)47-43(54)40(28(5)6)48(7)8)41(52)45-32(29-15-11-10-12-16-29)19-20-38(50)49-36(37(55-9)24-39(49)51)23-30-25-44-33-18-14-13-17-31(30)33/h13-14,17-20,24-29,32,34-36,40,44H,10-12,15-16,21-23H2,1-9H3,(H,45,52)(H,46,53)(H,47,54)/b20-19+/t32-,34+,35+,36+,40+/m1/s1
• InChIKey: MCXBQDQFTXLDCH-NUHZNDIASA-N
• XLogP: 5.25
• TPSA: 152.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.02
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E,1S)-1-cyclohexyl-4-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxobut-2-enyl]-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(E,1S)-1-cyclohexyl-4-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxobut-2-enyl]-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide (CID 155515905) is (2S)-N-[(E,1S)-1-cyclohexyl-4-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxobut-2-enyl]-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(E,1S)-1-cyclohexyl-4-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxobut-2-enyl]-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(E,1S)-1-cyclohexyl-4-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxobut-2-enyl]-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide is COC1=CC(=O)N(C(=O)/C=C/[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C2CCCCC2)[C@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of (2S)-N-[(E,1S)-1-cyclohexyl-4-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxobut-2-enyl]-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide?

The InChIKey is MCXBQDQFTXLDCH-NUHZNDIASA-N. The full InChI is InChI=1S/C43H64N6O6/c1-26(2)21-34(46-42(53)35(22-27(3)4)47-43(54)40(28(5)6)48(7)8)41(52)45-32(29-15-11-10-12-16-29)19-20-38(50)49-36(37(55-9)24-39(49)51)23-30-25-44-33-18-14-13-17-31(30)33/h13-14,17-20,24-29,32,34-36,40,44H,10-12,15-16,21-23H2,1-9H3,(H,45,52)(H,46,53)(H,47,54)/b20-19+/t32-,34+,35+,36+,40+/m1/s1.

What are the key properties of (2S)-N-[(E,1S)-1-cyclohexyl-4-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxobut-2-enyl]-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide?

(2S)-N-[(E,1S)-1-cyclohexyl-4-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxobut-2-enyl]-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide has a molecular weight of 761.02 g/mol, XLogP of 5.25, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(E,1S)-1-cyclohexyl-4-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxobut-2-enyl]-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 155515905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).